Compound Detail
CHEMBL3298288
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Basic Information
| ChEMBL ID | CHEMBL3298288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMSVKLVKNBMOSI-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
3.42
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.28
IC50 2 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Ki | 8.28 | 8.28 | 5.3 | 2 |
| Aurora kinase A CHEMBL4722 | Ki | 6.32 | 6.32 | 480.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 5.28 | 5.28 | 5200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | Ki | = | 5.3 | nM | 8.28 | Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as s... | 24918870 |
| Tyrosine-protein kinase ITK/TSK | Ki | = | 5.3 | nM | 8.28 | Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK... | 25844760 |
| Aurora kinase A | Ki | = | 480.0 | nM | 6.32 | Inhibition of human His-tagged full length AURKA using kemptide peptide as subst... | 24918870 |
| Tyrosine-protein kinase Lck | Ki | = | 1800.0 | nM | 5.75 | Inhibition of LCK (unknown origin) | 25844760 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosp... | 24918870 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction o... | 25844760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24918870 | 10.1021/jm500550e | No relevant target | 2 |
| 24918870 | 10.1021/jm500550e | Tyrosine-protein kinase ITK/TSK | 2 |
| 25844760 | 10.1021/jm501998m | Tyrosine-protein kinase ITK/TSK | 2 |
| 24918870 | 10.1021/jm500550e | MDCK | 1 |
| 24918870 | 10.1021/jm500550e | Unchecked | 1 |
| 24918870 | 10.1021/jm500550e | Aurora kinase A | 1 |
| 25844760 | 10.1021/jm501998m | Tyrosine-protein kinase Lck | 1 |
| 25844760 | 10.1021/jm501998m | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine